4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid

C19H17F3O2 — CID 134080745

IUPAC4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid
SMILESC=C(C)C(C)(c1ccc(C(=O)O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3O2/c1-12(2)18(3,14-6-4-13(5-7-14)17(23)24)15-8-10-16(11-9-15)19(20,21)22/h4-11H,1H2,2-3H3,(H,23,24)
InChIKeyLFKHKUMFTLOPKA-UHFFFAOYSA-N
MW334.34 g/mol
LogP5.29
Rot. Bonds4

About 4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid

4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid (PubChem CID 134080745) has the molecular formula C19H17F3O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid
PubChem CID134080745
Molecular FormulaC19H17F3O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid
SMILESC=C(C)C(C)(c1ccc(C(=O)O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3O2/c1-12(2)18(3,14-6-4-13(5-7-14)17(23)24)15-8-10-16(11-9-15)19(20,21)22/h4-11H,1H2,2-3H3,(H,23,24)
InChIKeyLFKHKUMFTLOPKA-UHFFFAOYSA-N
XLogP5.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.34
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 141194647
(2E,4E)-2,5-dimethyl-3,4-bis[4-(trifluoromethyl)phenyl]hexa-2,4-dienedioic acid
CID 146396186
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid
CID 86052762
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
acetic acid;terephthalic acid
CID 158530154
4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid
CID 122033290
2,2-difluoro-1-[4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 141127548

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid?
The IUPAC name of 4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid (CID 134080745) is 4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid?
The canonical SMILES for 4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid is C=C(C)C(C)(c1ccc(C(=O)O)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid?
The InChIKey is LFKHKUMFTLOPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O2/c1-12(2)18(3,14-6-4-13(5-7-14)17(23)24)15-8-10-16(11-9-15)19(20,21)22/h4-11H,1H2,2-3H3,(H,23,24).
What are the key properties of 4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid?
4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid has a molecular weight of 334.34 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid is sourced from PubChem (CID 134080745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).